..
Makefile
These modifications are added to enable the computation of the "quantum
2006-11-20 20:09:00 +00:00
adjef.f90
Misc cleanud and removal of old/obsolete/mysterious preprocessing
2006-01-24 15:54:22 +00:00
atoms_type.f90
- static arrays dimensioned with natx removed
2006-03-24 18:51:06 +00:00
berryion.f90
Misc cleanud and removal of old/obsolete/mysterious preprocessing
2006-01-24 15:54:22 +00:00
bessel.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
bforceion.f90
Just added some comments
2005-10-25 21:41:44 +00:00
brillouin.f90
- group communicator variable substituted with intra_image_comm,
2006-03-23 09:19:43 +00:00
cg.f90
- removed the spin dimension from wave function in fpmd routines.
2006-07-17 09:15:34 +00:00
cg_sub.f90
Bug corrected in cg_sub
2006-09-16 15:32:46 +00:00
cglib.f90
Added two new options:l_blockocc and n_blockocc
2006-09-14 16:33:24 +00:00
chargedensity.f90
- more subroutines taken out from modules
2006-08-11 08:29:52 +00:00
chargemix.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
chi2.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
compute_fes_grads.f90
Clean-up of routines used for meta-dynamics and for the calculation of
2006-09-12 18:28:57 +00:00
compute_scf.f90
Clean-up of routines used for meta-dynamics and for the calculation of
2006-09-12 18:28:57 +00:00
cp_autopilot.f90
Autopilot patch from Yonas Abraham
2006-10-09 17:07:23 +00:00
cp_emass.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
cp_fpmd.f90
Shorthand for Rydberg is Ry, not ryd
2006-10-23 12:32:54 +00:00
cp_interfaces.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
cp_restart.f90
- Change in the restart layout!
2006-10-19 16:58:32 +00:00
cp_version.f90
Misc cleanud and removal of old/obsolete/mysterious preprocessing
2006-01-24 15:54:22 +00:00
cplib.f90
These modifications are added to enable the computation of the "quantum
2006-11-20 20:09:00 +00:00
cplib_meta.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
cpr.f90
These modifications are added to enable the computation of the "quantum
2006-11-20 20:09:00 +00:00
cpr_mod.f90
- cleanups of unused features/source lines/modules
2006-06-01 10:51:33 +00:00
cprstart.f90
- cleanups of unused features/source lines/modules
2006-06-01 10:51:33 +00:00
cprsub.f90
- again projections on atomic states.
2006-08-29 09:40:12 +00:00
dealloc.f90
- empty states calculation implemented also for CP
2006-06-22 10:05:15 +00:00
dforceb.f90
Just added some comments
2005-10-25 21:41:44 +00:00
diis.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
efermi.f90
variable entrospin is correctely assigned
2006-03-08 16:50:57 +00:00
efield.f90
Unused variables removed
2006-10-03 23:47:00 +00:00
eigs0.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
electrons.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
emptystates.f90
- again projections on atomic states.
2006-08-29 09:40:12 +00:00
ensemble_dft.f90
If eDFT prints on screen infos
2006-10-25 17:19:06 +00:00
entropy.f90
"enthropy" => "entropy" !
2005-10-19 13:57:54 +00:00
environment.f90
- Cray XD1 workaround for large communication
2006-05-03 14:19:57 +00:00
exch_corr.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
fft.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
fftdrv.f90
- cleanups of unused features/source lines/modules
2006-06-01 10:51:33 +00:00
forceconv.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
forces.f90
- again projections on atomic states.
2006-08-29 09:40:12 +00:00
fpmdpp.f90
getenv replaced by wrapper get_env, preprocessed only in a single file
2006-10-11 14:42:42 +00:00
fromscra.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
geninv.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
gradrho.f90
These modifications are added to enable the computation of the "quantum
2006-11-20 20:09:00 +00:00
greenf.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
gtable.f90
- group communicator variable substituted with intra_image_comm,
2006-03-23 09:19:43 +00:00
guess.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
indices.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
init.f90
Symmetric indices of variable qfunc, holding the Q(r) functions in
2006-11-03 12:21:28 +00:00
init_run.f90
- ortho rewritten to use distributed matrixes in the iteration cycle.
2006-10-16 20:50:48 +00:00
inner_loop.f90
Bug eliminated inside inner cycle,
2006-10-24 17:42:31 +00:00
input.f90
Added two new options:l_blockocc and n_blockocc
2006-09-14 16:33:24 +00:00
ions.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
ions_positions.f90
Clean-up of routines used for meta-dynamics and for the calculation of
2006-09-12 18:28:57 +00:00
ksstates.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
main.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
main_loops.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
mainvar.f90
These modifications are added to enable the computation of the "quantum
2006-11-20 20:09:00 +00:00
make.depend
These modifications are added to enable the computation of the "quantum
2006-11-20 20:09:00 +00:00
metaxc.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
modules.f90
- more subroutines taken out from modules
2006-08-11 08:29:52 +00:00
move_electrons.f90
- more subroutines taken out from modules
2006-08-11 08:29:52 +00:00
nl.f90
- more subroutines taken out from modules
2006-08-11 08:29:52 +00:00
nl_base.f90
- bug fix in sub nlsm1.
2006-09-07 19:36:27 +00:00
nlcc.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
optical.f90
Fixed factor 10 error in Debye iintroduced by recent cleanup of constants
2006-09-07 13:04:29 +00:00
ortho.f90
- ortho rewritten to use distributed matrixes in the iteration cycle.
2006-10-16 20:50:48 +00:00
ortho_base.f90
- ortho rewritten to use distributed matrixes in the iteration cycle.
2006-10-16 20:50:48 +00:00
para.f90
- confusing scradir substituted everywhere with outdir,
2006-08-12 12:27:56 +00:00
path_routines.f90
Some cleanup of unit conversion variables (more to come):
2006-06-16 10:10:53 +00:00
periodic.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
phasefactor.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
polarization.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
potentials.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
print_out.f90
These modifications are added to enable the computation of the "quantum
2006-11-20 20:09:00 +00:00
problem_size.f90
- empty states calculation implemented also for CP
2006-06-22 10:05:15 +00:00
pseudo_base.f90
- new file cp_interfaces.f90 containing the interfaces
2006-07-28 10:43:10 +00:00
pseudopot.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
pseudopot_sub.f90
Symmetric indices of variable qfunc, holding the Q(r) functions in
2006-11-03 12:21:28 +00:00
qmatrixd.f90
- group communicator variable substituted with intra_image_comm,
2006-03-23 09:19:43 +00:00
qqberry.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
read_pseudo.f90
Symmetric indices of variable qfunc, holding the Q(r) functions in
2006-11-03 12:21:28 +00:00
redis.f90
Misc cleanud and removal of old/obsolete/mysterious preprocessing
2006-01-24 15:54:22 +00:00
restart.f90
Autopilot patch from Yonas Abraham
2006-10-09 17:07:23 +00:00
restart_sub.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
runcg.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
runcg_ion.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
runcp.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
rundiis.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
runsd.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
smcp.f90
Cleanup in constants: factem => 1/k_boltzmann
2006-09-12 17:11:36 +00:00
smd.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
smd_modules.f90
- bug fix, SM dynamics was crashing under some combination of input
2006-03-30 19:43:51 +00:00
smlam.f90
- static arrays dimensioned with natx removed
2006-03-24 18:51:06 +00:00
spharmonic.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
spline.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
stop_run.f90
Cleanup of NEB code. Climbing image implemented also for the string method.
2006-04-21 03:44:20 +00:00
stress.f90
- more subroutines taken out from modules
2006-08-11 08:29:52 +00:00
turbo.f90
- group communicator variable substituted with intra_image_comm,
2006-03-23 09:19:43 +00:00
util.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
vanderwaals.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
vol_clu.f90
These modifications are added to enable the computation of the "quantum
2006-11-20 20:09:00 +00:00
wannier.f90
- added new version of wannier cp code, contributed by Young-Su Lee
2006-11-09 23:07:52 +00:00
wannier_base.f90
Wannier functions were not printed when requested. Cleanup of wannier related
2006-03-28 04:02:36 +00:00
wave.f90
- more subroutines taken out from modules
2006-08-11 08:29:52 +00:00
wave_types.f90
Some cleanup of unit conversion variables (more to come):
2006-06-16 10:10:53 +00:00
waveinit.f90
- more CP/FPMD merging
2005-09-15 16:51:35 +00:00
wf.f90
- added new version of wannier cp code, contributed by Young-Su Lee
2006-11-09 23:07:52 +00:00
wrapper.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00